N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C29H30N6O2 — CID 169284282

About N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 169284282) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 169284282
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=C)N[C@H]4CCOC4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H30N6O2/c1-17(2)29(36)34-22-11-9-21(10-12-22)26-24(25-27(30)31-16-32-28(25)35(26)4)20-7-5-19(6-8-20)18(3)33-23-13-14-37-15-23/h5-12,16,23,33H,1,3,13-15H2,2,4H3,(H,34,36)(H2,30,31,32)/t23-/m0/s1
• InChIKey: KQVLKTXTJOKSBK-QHCPKHFHSA-N
• XLogP: 4.75
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 169284282) is N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=C)N[C@H]4CCOC4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is KQVLKTXTJOKSBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-17(2)29(36)34-22-11-9-21(10-12-22)26-24(25-27(30)31-16-32-28(25)35(26)4)20-7-5-19(6-8-20)18(3)33-23-13-14-37-15-23/h5-12,16,23,33H,1,3,13-15H2,2,4H3,(H,34,36)(H2,30,31,32)/t23-/m0/s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 494.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-[1-[[(3S)-oxolan-3-yl]amino]ethenyl]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 169284282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).